N-[[2-(1,4-oxathian-2-yl)pyrimidin-4-yl]methyl]propan-2-amine

C12H19N3OS — CID 79968702

IUPACN-[[2-(1,4-oxathian-2-yl)pyrimidin-4-yl]methyl]propan-2-amine
SMILESCC(C)NCc1ccnc(C2CSCCO2)n1
InChIInChI=1S/C12H19N3OS/c1-9(2)14-7-10-3-4-13-12(15-10)11-8-17-6-5-16-11/h3-4,9,11,14H,5-8H2,1-2H3
InChIKeyZZUSCNLNFQMWEO-UHFFFAOYSA-N
MW253.37 g/mol
LogP1.78
Rot. Bonds4

About N-[[2-(1,4-oxathian-2-yl)pyrimidin-4-yl]methyl]propan-2-amine

N-[[2-(1,4-oxathian-2-yl)pyrimidin-4-yl]methyl]propan-2-amine (PubChem CID 79968702) has the molecular formula C12H19N3OS and a molecular weight of 253.37 g/mol. Its IUPAC name is N-[[2-(1,4-oxathian-2-yl)pyrimidin-4-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[2-(1,4-oxathian-2-yl)pyrimidin-4-yl]methyl]propan-2-amine
PubChem CID79968702
Molecular FormulaC12H19N3OS
Molecular Weight253.37 g/mol
Exact Mass253.12
IUPAC NameN-[[2-(1,4-oxathian-2-yl)pyrimidin-4-yl]methyl]propan-2-amine
SMILESCC(C)NCc1ccnc(C2CSCCO2)n1
InChIInChI=1S/C12H19N3OS/c1-9(2)14-7-10-3-4-13-12(15-10)11-8-17-6-5-16-11/h3-4,9,11,14H,5-8H2,1-2H3
InChIKeyZZUSCNLNFQMWEO-UHFFFAOYSA-N
XLogP1.78
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(1,4-oxathian-2-yl)pyrimidin-4-yl]methyl]propan-2-amine?
The IUPAC name of N-[[2-(1,4-oxathian-2-yl)pyrimidin-4-yl]methyl]propan-2-amine (CID 79968702) is N-[[2-(1,4-oxathian-2-yl)pyrimidin-4-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[2-(1,4-oxathian-2-yl)pyrimidin-4-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[2-(1,4-oxathian-2-yl)pyrimidin-4-yl]methyl]propan-2-amine is CC(C)NCc1ccnc(C2CSCCO2)n1.
What is the InChIKey of N-[[2-(1,4-oxathian-2-yl)pyrimidin-4-yl]methyl]propan-2-amine?
The InChIKey is ZZUSCNLNFQMWEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3OS/c1-9(2)14-7-10-3-4-13-12(15-10)11-8-17-6-5-16-11/h3-4,9,11,14H,5-8H2,1-2H3.
What are the key properties of N-[[2-(1,4-oxathian-2-yl)pyrimidin-4-yl]methyl]propan-2-amine?
N-[[2-(1,4-oxathian-2-yl)pyrimidin-4-yl]methyl]propan-2-amine has a molecular weight of 253.37 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(1,4-oxathian-2-yl)pyrimidin-4-yl]methyl]propan-2-amine is sourced from PubChem (CID 79968702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).